Structural and dynamical properties of H₂O and D₂O under confinement
| dc.contributor.advisor | Aluru, Narayana Rao | |
| dc.creator | Liang, Chenxing | |
| dc.date.accessioned | 2024-04-26T22:02:38Z | |
| dc.date.available | 2024-04-26T22:02:38Z | |
| dc.date.issued | 2023-08 | |
| dc.date.submitted | August 2023 | |
| dc.date.updated | 2024-04-26T22:02:39Z | |
| dc.description.abstract | Water (H₂O) is of great societal importance and there has been a significant amount of research on its fundamental properties and related physical phenomena. Deuterium dioxide (D₂O), known as heavy water, also draws much interest as an important medium for medical imaging, nuclear reactors, etc. Although many experimental studies on the fundamental properties of H₂O and D₂O have been conducted, they have been primarily limited to understanding the differences between H₂O and D₂O in the bulk state. In this report, using path integral molecular dynamics simulations, the structural and dynamical properties of H₂O and D₂O in bulk and under nanoscale confinement in a (14,0) carbon nanotube are studied. We find that in bulk, the dipole moment of D₂O tends to be 4% higher than that of H₂O and the hydrogen bonding of D₂O is also stronger than H₂O. Under nanoscale confinement in a (14,0) carbon nanotube, H₂O and D₂O exhibit a smaller bond length and bond angle. The hydrogen bond number decreases, which demonstrates weakened hydrogen bond interaction. Moreover, confinement results in a lower libration frequency, and higher OH(OD) bond stretching frequency with an almost unchanged HOH(DOD) bending frequency. The D₂O-filled (14,0) carbon nanotube is found to have a smaller radial breathing mode than the H₂O-filled (14,0) carbon nanotube. | |
| dc.description.department | Mechanical Engineering | |
| dc.format.mimetype | application/pdf | |
| dc.identifier.uri | ||
| dc.identifier.uri | https://hdl.handle.net/2152/124937 | |
| dc.identifier.uri | https://doi.org/10.26153/tsw/51539 | |
| dc.language.iso | en | |
| dc.subject | Confinement | |
| dc.subject | Water | |
| dc.title | Structural and dynamical properties of H₂O and D₂O under confinement | |
| dc.type | Thesis | |
| dc.type.material | text | |
| thesis.degree.department | Mechanical Engineering | |
| thesis.degree.grantor | The University of Texas at Austin | |
| thesis.degree.name | Master of Science in Engineering |
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